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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Mar-2023 | /ini_data_source/CuxO/adO/211 POSCAR_3_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -174.18683852; eV | |||
 | 7-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_temperature/1500 38 | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 7-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_temperature/1500 32 | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 7-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_temperature/1500 31 | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 7-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_temperature/1500 45 | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 7-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_temperature/1500 17 | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 7-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_temperature/1500 44 | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 7-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_temperature/1500 16 | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 7-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_temperature/1500 25 | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/adO/211 POSCAR_1_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -187.15968609; eV |
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